ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00015
RECORD_TITLE: C11-LAS (SAMPLE); LC-ESI-QFT; MS2; HCD90; [M-H]-
DATE: 2016.02.03 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
COMMENT: Auto-extracted from 130925_neg_10.mzML
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)

CH$NAME: C11-LAS (SAMPLE)
CH$NAME: C11-linear alkylbenzyl sulfonate
CH$NAME: 4-(undecan-5-yl)benzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₇H₂₈O₃S
CH$EXACT_MASS: 312.1759
CH$SMILES: OS(=O)(=O)c1ccc(cc1)C(CCCC)CCCCCC
CH$IUPAC: InChI=1S/C17H28O3S/c1-3-5-7-8-10-15(9-6-4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)
CH$LINK: INCHIKEY FERBTPHUEYEGDN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40881097
CH$LINK: PUBCHEM CID:15593874
SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378
SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 NCE

MS$FOCUSED_ION: BASE_PEAK 311.1686
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1686
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-00lr-1900000000-33d236d5d70aa6295197
PK$ANNOTATION: m/z int. subformula/loss_(charge_omitted_for_clarity)
  79.9566 31636666 O3S/-C17H27
  93.0347 668713.4 C6H5O/-C11H22O2S
  119.0505 67393464 C8H7O/-C9H20O2S
  133.0655 899056.3 C9H9O/-C8H18O2S
  155.9886 810889.1 C6H4O3S/-C11H23
  170.004 4371041.5 C7H6O3S/-C10H21
  183.0116 76636464 C8H7O3S/-C9H20
  197.0273 1548178.9 C9H9O3S/-C8H18
  225.0593 382641.8 C11H13O3S/-C6H14
  239.0748 366948.2 C12H15O3S/-C5H12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.9566 31636666 412
  80.9649 594933.4 8
  91.0554 288547.3 4
  93.0347 668713.4 9
  119.0505 67393464 879
  132.0578 112463.1 1
  133.0655 899056.3 12
  155.9886 810889.1 11
  170.004 4371041.5 57
  183.0116 76636464 999
  195.0123 1363424 18
  196.0185 810946.8 11
  197.0273 1548178.9 20
  225.0593 382641.8 5
  239.0748 366948.2 5
//